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Dy2Tm3Hg2

Alexandria ALEX

Alex-ID: agm009043606 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Tm3Hg2
Alex-ID
agm009043606
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.24
ų
Cell a
6.5589
Å
Cell b
6.5589
Å
Cell c
8.4680
Å
α angle
81.33
°
β angle
98.67
°
γ angle
147.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm3Hg2
Dy
2.00 · 28.6%
Tm
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-25.1032
eV
Raw total energy
-25.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3693
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

DyTmHg Tm2Hg DyTm5

Computed at

2025-06-22 11:47:41

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009043606).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009043606
data_agm009043606
_cell_length_a     6.55886
_cell_length_b     6.55886
_cell_length_c     8.46800
_cell_angle_alpha  81.33277
_cell_angle_beta   98.66723
_cell_angle_gamma  147.32284
_cell_volume       194.23752
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.86979 0.13021 0.56203 1.00000
  Dy2 Dy 0.13021 0.86979 0.43797 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.74496 0.25504 0.16343 1.00000
  Tm3 Tm 0.25504 0.74496 0.83657 1.00000
  Hg1 Hg 0.55925 0.44075 0.73496 1.00000
  Hg2 Hg 0.44075 0.55925 0.26504 1.00000
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